N-[(E)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide

C22H17N3O5 — CID 127052117

IUPACN-[(E)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide
SMILESN#Cc1cccc(COc2cccc(/C=N/NC(=O)c3cc(O)c(O)c(O)c3)c2)c1
InChIInChI=1S/C22H17N3O5/c23-11-14-3-1-5-16(7-14)13-30-18-6-2-4-15(8-18)12-24-25-22(29)17-9-19(26)21(28)20(27)10-17/h1-10,12,26-28H,13H2,(H,25,29)/b24-12+
InChIKeyWYUCKYVJIKAOKY-WYMPLXKRSA-N
MW403.39 g/mol
LogP3.02
Rot. Bonds6

About N-[(E)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide

N-[(E)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide (PubChem CID 127052117) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is N-[(E)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide
PubChem CID127052117
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC NameN-[(E)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide
SMILESN#Cc1cccc(COc2cccc(/C=N/NC(=O)c3cc(O)c(O)c(O)c3)c2)c1
InChIInChI=1S/C22H17N3O5/c23-11-14-3-1-5-16(7-14)13-30-18-6-2-4-15(8-18)12-24-25-22(29)17-9-19(26)21(28)20(27)10-17/h1-10,12,26-28H,13H2,(H,25,29)/b24-12+
InChIKeyWYUCKYVJIKAOKY-WYMPLXKRSA-N
XLogP3.02
TPSA135.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trihydroxy-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 1028250
2-bromo-N-[(Z)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29147164
4-hydroxy-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6900167
4-[(4-chlorophenyl)methoxy]-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 3585979
4-bromo-N-[[3-[(3-bromophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 3685682
2-(4-cyanophenoxy)-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 2392759
4-fluoro-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 679117
N-(4-cyanophenyl)-N'-[(E)-(3-phenylmethoxyphenyl)methylideneamino]oxamide
CID 19660375
3-chloro-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 5211161
N-[(E)-[5-chloro-2-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246364
4-acetamido-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6134944
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 6893810

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide?
The IUPAC name of N-[(E)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide (CID 127052117) is N-[(E)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide.
What is the SMILES notation for N-[(E)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide?
The canonical SMILES for N-[(E)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide is N#Cc1cccc(COc2cccc(/C=N/NC(=O)c3cc(O)c(O)c(O)c3)c2)c1.
What is the InChIKey of N-[(E)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide?
The InChIKey is WYUCKYVJIKAOKY-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H17N3O5/c23-11-14-3-1-5-16(7-14)13-30-18-6-2-4-15(8-18)12-24-25-22(29)17-9-19(26)21(28)20(27)10-17/h1-10,12,26-28H,13H2,(H,25,29)/b24-12+.
What are the key properties of N-[(E)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide?
N-[(E)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide has a molecular weight of 403.39 g/mol, XLogP of 3.02, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 127052117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).